2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide

C21H21FN2O4 — CID 67121478

IUPAC2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide
SMILESCOc1cc(-c2cc3ccc(O)cc3c(=O)n2CC(=O)NC(C)C)ccc1F
InChIInChI=1S/C21H21FN2O4/c1-12(2)23-20(26)11-24-18(14-5-7-17(22)19(9-14)28-3)8-13-4-6-15(25)10-16(13)21(24)27/h4-10,12,25H,11H2,1-3H3,(H,23,26)
InChIKeyBILOZLSRIWISAS-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.05
Rot. Bonds5

About 2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide

2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide (PubChem CID 67121478) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide
PubChem CID67121478
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide
SMILESCOc1cc(-c2cc3ccc(O)cc3c(=O)n2CC(=O)NC(C)C)ccc1F
InChIInChI=1S/C21H21FN2O4/c1-12(2)23-20(26)11-24-18(14-5-7-17(22)19(9-14)28-3)8-13-4-6-15(25)10-16(13)21(24)27/h4-10,12,25H,11H2,1-3H3,(H,23,26)
InChIKeyBILOZLSRIWISAS-UHFFFAOYSA-N
XLogP3.05
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide (CID 67121478) is 2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide is COc1cc(-c2cc3ccc(O)cc3c(=O)n2CC(=O)NC(C)C)ccc1F.
What is the InChIKey of 2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide?
The InChIKey is BILOZLSRIWISAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-12(2)23-20(26)11-24-18(14-5-7-17(22)19(9-14)28-3)8-13-4-6-15(25)10-16(13)21(24)27/h4-10,12,25H,11H2,1-3H3,(H,23,26).
What are the key properties of 2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide?
2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide has a molecular weight of 384.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 67121478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).